N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide

C19H31IN4OS — CID 111528662

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H30N4OS.HI/c1-20-19(22-16-9-10-17(13-16)25-3)21-12-11-18(24)23(2)14-15-7-5-4-6-8-15;/h4-8,16-17H,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXYDZAEPAMOKQIG-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.10
Rot. Bonds7

About N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111528662) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111528662
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCC(SC)C1.I
InChIInChI=1S/C19H30N4OS.HI/c1-20-19(22-16-9-10-17(13-16)25-3)21-12-11-18(24)23(2)14-15-7-5-4-6-8-15;/h4-8,16-17H,9-14H2,1-3H3,(H2,20,21,22);1H
InChIKeyXYDZAEPAMOKQIG-UHFFFAOYSA-N
XLogP3.10
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide
CID 111529367
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111915252
N-benzyl-3-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111919433
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
N-benzyl-N-methyl-3-[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111923984
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111530274
2-[2-[benzyl(methyl)amino]ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528172
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528756

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111528662) is N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NC1CCC(SC)C1.I.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is XYDZAEPAMOKQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-20-19(22-16-9-10-17(13-16)25-3)21-12-11-18(24)23(2)14-15-7-5-4-6-8-15;/h4-8,16-17H,9-14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111528662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).